REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 168l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.799 176.300 -0.835 0.000 1.140 1 M CA 0.000 54.842 55.300 -0.763 0.000 0.988 1 M CB 0.000 31.730 32.600 -1.450 0.000 1.302 2 N N 1.124 119.246 118.700 -0.963 0.000 3.171 2 N HA 0.195 4.935 4.740 0.000 0.000 0.239 2 N C -0.134 175.109 175.510 -0.445 0.000 1.275 2 N CA -0.161 52.551 53.050 -0.564 0.000 0.920 2 N CB 0.411 38.781 38.487 -0.196 0.000 1.554 2 N HN 0.848 nan 8.380 nan 0.000 0.504 3 I N 1.035 121.551 120.570 -0.091 0.000 2.229 3 I HA -0.265 3.905 4.170 0.000 0.000 0.250 3 I C 1.745 177.923 176.117 0.102 0.000 1.096 3 I CA 1.747 63.104 61.300 0.094 0.000 1.358 3 I CB -0.146 38.005 38.000 0.253 0.000 1.047 3 I HN 0.563 nan 8.210 nan 0.000 0.422 4 F N 1.540 121.465 119.950 -0.041 0.000 2.163 4 F HA -0.170 4.357 4.527 0.000 0.000 0.297 4 F C 2.361 177.926 175.800 -0.393 0.000 1.094 4 F CA 1.490 59.318 58.000 -0.287 0.000 1.290 4 F CB -0.326 38.585 39.000 -0.147 0.000 1.017 4 F HN 0.031 nan 8.300 nan 0.000 0.483 5 E N 0.467 120.457 120.200 -0.351 0.000 2.110 5 E HA -0.272 4.078 4.350 0.000 0.000 0.193 5 E C 2.228 178.548 176.600 -0.467 0.000 0.988 5 E CA 1.615 57.750 56.400 -0.441 0.000 0.804 5 E CB -0.704 28.797 29.700 -0.330 0.000 0.745 5 E HN 0.633 nan 8.360 nan 0.000 0.458 6 M N -0.157 119.138 119.600 -0.508 0.000 2.117 6 M HA -0.148 4.332 4.480 0.000 0.000 0.262 6 M C 1.727 177.768 176.300 -0.430 0.000 1.065 6 M CA 1.407 56.347 55.300 -0.600 0.000 1.114 6 M CB 0.008 32.241 32.600 -0.613 0.000 1.361 6 M HN 0.030 nan 8.290 nan 0.000 0.408 7 L N -0.287 120.670 121.223 -0.444 0.000 2.341 7 L HA 0.054 4.394 4.340 0.000 0.000 0.214 7 L C 2.587 179.210 176.870 -0.412 0.000 1.115 7 L CA 0.707 55.308 54.840 -0.399 0.000 0.820 7 L CB -0.714 41.096 42.059 -0.416 0.000 0.944 7 L HN 0.331 nan 8.230 nan 0.000 0.452 8 R N 0.933 121.086 120.500 -0.578 0.000 2.096 8 R HA -0.193 4.147 4.340 0.000 0.000 0.229 8 R C 2.308 178.448 176.300 -0.267 0.000 1.134 8 R CA 2.117 57.919 56.100 -0.497 0.000 0.917 8 R CB -0.433 29.500 30.300 -0.613 0.000 0.832 8 R HN 0.230 nan 8.270 nan 0.000 0.430 9 I N 0.914 121.357 120.570 -0.211 0.000 2.194 9 I HA -0.310 3.860 4.170 0.000 0.000 0.246 9 I C 1.918 178.020 176.117 -0.024 0.000 1.093 9 I CA 1.391 62.642 61.300 -0.082 0.000 1.355 9 I CB -0.440 37.569 38.000 0.016 0.000 1.046 9 I HN 0.319 nan 8.210 nan 0.000 0.413 10 D N 0.189 120.578 120.400 -0.019 0.000 2.120 10 D HA -0.100 4.540 4.640 0.000 0.000 0.202 10 D C 2.146 178.456 176.300 0.017 0.000 0.972 10 D CA 1.135 55.162 54.000 0.045 0.000 0.837 10 D CB 0.063 40.920 40.800 0.096 0.000 0.989 10 D HN 0.330 nan 8.370 nan 0.000 0.469 11 E N -0.190 119.994 120.200 -0.027 0.000 2.413 11 E HA 0.221 4.571 4.350 0.000 0.000 0.203 11 E C 0.724 177.311 176.600 -0.022 0.000 0.957 11 E CA 0.202 56.611 56.400 0.014 0.000 0.950 11 E CB 1.307 31.048 29.700 0.070 0.000 0.957 11 E HN 0.184 nan 8.360 nan 0.000 0.497 12 G N 2.027 110.774 108.800 -0.088 0.000 2.778 12 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 12 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 12 G C -0.782 174.054 174.900 -0.107 0.000 1.309 12 G CA -0.124 44.907 45.100 -0.115 0.000 0.904 12 G HN 0.149 nan 8.290 nan 0.000 0.593 13 L N 2.794 123.936 121.223 -0.134 0.000 2.272 13 L HA 0.802 5.142 4.340 0.000 0.000 0.289 13 L C 0.478 177.314 176.870 -0.057 0.000 1.032 13 L CA -0.849 53.938 54.840 -0.089 0.000 0.810 13 L CB 0.830 42.805 42.059 -0.140 0.000 1.205 13 L HN 0.656 nan 8.230 nan 0.000 0.422 14 R N 5.711 126.218 120.500 0.011 0.000 2.532 14 R HA 0.415 4.755 4.340 0.000 0.000 0.295 14 R C 0.070 176.446 176.300 0.127 0.000 0.968 14 R CA -0.567 55.546 56.100 0.022 0.000 0.916 14 R CB 1.585 31.842 30.300 -0.071 0.000 1.124 14 R HN 0.805 nan 8.270 nan 0.000 0.463 15 L N 0.610 121.891 121.223 0.097 0.000 2.609 15 L HA 0.281 4.621 4.340 0.000 0.000 0.230 15 L C 0.410 177.346 176.870 0.110 0.000 1.087 15 L CA 0.456 55.356 54.840 0.100 0.000 0.874 15 L CB 0.224 42.321 42.059 0.064 0.000 1.114 15 L HN 0.316 nan 8.230 nan 0.000 0.488 16 K N 1.049 121.529 120.400 0.133 0.000 2.206 16 K HA 0.438 4.758 4.320 0.000 0.000 0.264 16 K C -0.297 176.437 176.600 0.223 0.000 0.967 16 K CA -0.703 55.666 56.287 0.138 0.000 0.844 16 K CB 2.113 34.676 32.500 0.105 0.000 1.099 16 K HN -0.085 nan 8.250 nan 0.000 0.441 17 I N 5.120 125.796 120.570 0.176 0.000 2.996 17 I HA -0.214 3.956 4.170 0.000 0.000 0.310 17 I C -0.099 176.189 176.117 0.284 0.000 1.225 17 I CA 0.714 62.126 61.300 0.187 0.000 1.442 17 I CB -0.383 37.686 38.000 0.115 0.000 1.334 17 I HN 0.520 nan 8.210 nan 0.000 0.550 18 Y N 4.575 124.982 120.300 0.178 0.000 2.634 18 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 18 Y C -0.768 175.194 175.900 0.103 0.000 1.058 18 Y CA -1.807 56.372 58.100 0.132 0.000 1.081 18 Y CB 0.782 39.288 38.460 0.076 0.000 1.295 18 Y HN 0.234 nan 8.280 nan 0.000 0.487 19 K N 2.084 122.547 120.400 0.106 0.000 2.183 19 K HA 0.209 4.529 4.320 0.000 0.000 0.274 19 K C -0.743 175.884 176.600 0.045 0.000 1.009 19 K CA -0.679 55.542 56.287 -0.110 0.000 0.888 19 K CB 0.767 33.169 32.500 -0.163 0.000 1.078 19 K HN 0.846 nan 8.250 nan 0.000 0.459 20 D N 0.690 121.054 120.400 -0.061 0.000 2.425 20 D HA -0.070 4.570 4.640 0.000 0.000 0.274 20 D C 1.285 177.579 176.300 -0.010 0.000 1.242 20 D CA -0.101 53.937 54.000 0.063 0.000 1.060 20 D CB -0.150 40.685 40.800 0.059 0.000 1.112 20 D HN 0.506 nan 8.370 nan 0.000 0.561 21 T N -2.762 111.791 114.554 -0.001 0.000 2.833 21 T HA -0.162 4.188 4.350 0.000 0.000 0.269 21 T C 1.047 175.670 174.700 -0.127 0.000 1.054 21 T CA 1.068 63.144 62.100 -0.039 0.000 1.135 21 T CB -0.379 68.484 68.868 -0.009 0.000 0.869 21 T HN 0.436 nan 8.240 nan 0.000 0.466 22 E N 0.940 121.005 120.200 -0.225 0.000 2.437 22 E HA 0.256 4.606 4.350 0.000 0.000 0.189 22 E C 1.446 177.650 176.600 -0.660 0.000 1.054 22 E CA 0.367 56.491 56.400 -0.460 0.000 0.874 22 E CB -0.029 29.274 29.700 -0.662 0.000 1.011 22 E HN 0.748 nan 8.360 nan 0.000 0.474 23 G N 1.708 110.277 108.800 -0.385 0.000 2.225 23 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 23 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 23 G C -0.167 174.542 174.900 -0.318 0.000 1.024 23 G CA 0.305 45.209 45.100 -0.326 0.000 0.784 23 G HN 0.165 nan 8.290 nan 0.000 0.507 24 Y N -0.873 119.293 120.300 -0.224 0.000 2.354 24 Y HA 0.600 5.150 4.550 0.000 0.000 0.322 24 Y C 0.765 176.475 175.900 -0.318 0.000 1.253 24 Y CA -2.083 55.883 58.100 -0.222 0.000 1.272 24 Y CB 0.542 38.936 38.460 -0.110 0.000 1.255 24 Y HN 0.172 nan 8.280 nan 0.000 0.500 25 Y N 0.729 121.084 120.300 0.092 0.000 2.336 25 Y HA 0.406 4.956 4.550 0.000 0.000 0.335 25 Y C 0.469 176.298 175.900 -0.118 0.000 1.046 25 Y CA -0.018 58.055 58.100 -0.045 0.000 1.198 25 Y CB 0.864 39.309 38.460 -0.026 0.000 1.182 25 Y HN 0.437 nan 8.280 nan 0.000 0.502 26 T N 4.582 119.047 114.554 -0.148 0.000 2.887 26 T HA 0.704 5.054 4.350 0.000 0.000 0.292 26 T C -1.220 173.312 174.700 -0.280 0.000 1.087 26 T CA -0.771 61.168 62.100 -0.267 0.000 1.009 26 T CB 2.081 70.649 68.868 -0.500 0.000 1.203 26 T HN 0.551 nan 8.240 nan 0.000 0.518 27 I N -0.461 120.102 120.570 -0.011 0.000 2.984 27 I HA 0.524 4.694 4.170 0.000 0.000 0.303 27 I C 0.539 176.830 176.117 0.291 0.000 1.381 27 I CA 0.161 61.561 61.300 0.166 0.000 0.988 27 I CB 1.560 39.644 38.000 0.141 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.460 28 G N 5.390 114.383 108.800 0.321 0.000 2.556 28 G HA2 -0.272 3.688 3.960 0.000 0.000 0.283 28 G HA3 -0.272 3.688 3.960 0.000 0.000 0.283 28 G C -0.166 174.906 174.900 0.287 0.000 1.177 28 G CA 0.280 45.545 45.100 0.275 0.000 0.978 28 G HN 0.731 nan 8.290 nan 0.000 0.554 29 I N 2.518 123.248 120.570 0.268 0.000 2.316 29 I HA 0.464 4.634 4.170 0.000 0.000 0.286 29 I C 1.429 177.763 176.117 0.361 0.000 1.107 29 I CA 0.579 62.014 61.300 0.225 0.000 1.219 29 I CB 0.189 38.204 38.000 0.025 0.000 1.455 29 I HN 1.792 nan 8.210 nan 0.000 0.498 30 G N 3.554 112.558 108.800 0.341 0.000 2.283 30 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 30 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 30 G C 0.101 175.111 174.900 0.183 0.000 1.029 30 G CA 0.097 45.360 45.100 0.273 0.000 0.840 30 G HN 0.809 nan 8.290 nan 0.000 0.505 31 H N -0.458 118.714 119.070 0.169 0.000 2.846 31 H HA 0.519 5.075 4.556 -0.000 0.000 0.278 31 H C 0.830 176.181 175.328 0.039 0.000 1.117 31 H CA -0.609 55.504 56.048 0.109 0.000 1.406 31 H CB 0.467 30.305 29.762 0.128 0.000 1.445 31 H HN 0.446 nan 8.280 nan 0.000 0.469 32 L N 6.090 127.106 121.223 -0.345 0.000 2.410 32 L HA 0.092 4.432 4.340 0.000 0.000 0.273 32 L C -0.030 176.836 176.870 -0.007 0.000 1.152 32 L CA -0.197 54.563 54.840 -0.132 0.000 0.855 32 L CB 0.441 42.413 42.059 -0.146 0.000 1.129 32 L HN 0.809 nan 8.230 nan 0.000 0.463 33 L N 3.325 124.597 121.223 0.081 0.000 2.189 33 L HA 0.202 4.542 4.340 0.000 0.000 0.199 33 L C 0.814 177.706 176.870 0.036 0.000 1.074 33 L CA 0.776 55.681 54.840 0.110 0.000 0.783 33 L CB 0.043 42.164 42.059 0.103 0.000 0.955 33 L HN 0.773 nan 8.230 nan 0.000 0.460 34 T N -1.712 112.855 114.554 0.022 0.000 2.957 34 T HA 0.206 4.556 4.350 0.000 0.000 0.336 34 T C -0.326 174.314 174.700 -0.100 0.000 1.462 34 T CA -0.626 61.455 62.100 -0.032 0.000 1.073 34 T CB 1.651 70.524 68.868 0.007 0.000 1.319 34 T HN -0.001 nan 8.240 nan 0.000 0.485 35 K N 1.395 121.627 120.400 -0.279 0.000 2.426 35 K HA 0.275 4.595 4.320 0.000 0.000 0.193 35 K C 0.727 177.243 176.600 -0.141 0.000 1.028 35 K CA -0.059 55.877 56.287 -0.585 0.000 1.047 35 K CB 0.293 32.274 32.500 -0.865 0.000 0.821 35 K HN 0.449 nan 8.250 nan 0.000 0.513 36 S N 2.345 118.035 115.700 -0.016 0.000 2.576 36 S HA 0.054 4.524 4.470 0.000 0.000 0.272 36 S C -2.093 172.610 174.600 0.172 0.000 1.352 36 S CA -0.815 57.423 58.200 0.063 0.000 1.021 36 S CB 0.443 63.671 63.200 0.046 0.000 0.887 36 S HN 0.088 nan 8.310 nan 0.000 0.542 37 P HA 0.231 nan 4.420 nan 0.000 0.228 37 P C -0.802 176.626 177.300 0.213 0.000 1.764 37 P CA -0.018 63.200 63.100 0.198 0.000 0.929 37 P CB -0.129 31.644 31.700 0.122 0.000 1.675 38 S N 0.772 116.596 115.700 0.206 0.000 2.774 38 S HA 0.245 4.715 4.470 0.000 0.000 0.297 38 S C 0.701 175.226 174.600 -0.126 0.000 1.143 38 S CA -0.625 57.615 58.200 0.067 0.000 1.090 38 S CB 0.530 63.745 63.200 0.025 0.000 1.019 38 S HN -0.032 nan 8.310 nan 0.000 0.482 39 L N 5.646 126.744 121.223 -0.209 0.000 2.079 39 L HA -0.055 4.285 4.340 0.000 0.000 0.210 39 L C 2.130 178.804 176.870 -0.328 0.000 1.081 39 L CA 2.343 56.866 54.840 -0.528 0.000 0.752 39 L CB -0.850 41.043 42.059 -0.278 0.000 0.896 39 L HN 0.919 nan 8.230 nan 0.000 0.433 40 N N -0.650 117.952 118.700 -0.164 0.000 2.188 40 N HA -0.185 4.555 4.740 0.000 0.000 0.184 40 N C 1.789 177.234 175.510 -0.107 0.000 1.018 40 N CA 1.149 54.133 53.050 -0.110 0.000 0.858 40 N CB 0.029 38.479 38.487 -0.061 0.000 0.989 40 N HN 0.484 nan 8.380 nan 0.000 0.426 41 A N 0.991 123.749 122.820 -0.104 0.000 1.930 41 A HA 0.057 4.377 4.320 0.000 0.000 0.217 41 A C 2.403 179.925 177.584 -0.102 0.000 1.175 41 A CA 1.569 53.560 52.037 -0.077 0.000 0.627 41 A CB -0.822 18.150 19.000 -0.047 0.000 0.815 41 A HN 0.507 nan 8.150 nan 0.000 0.443 42 A N 0.229 122.933 122.820 -0.193 0.000 1.845 42 A HA -0.165 4.155 4.320 0.000 0.000 0.215 42 A C 2.071 179.567 177.584 -0.147 0.000 1.195 42 A CA 1.864 53.774 52.037 -0.211 0.000 0.616 42 A CB -0.559 18.124 19.000 -0.530 0.000 0.832 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N 0.395 120.692 120.400 -0.171 0.000 2.160 43 K HA -0.162 4.158 4.320 0.000 0.000 0.206 43 K C 2.374 178.935 176.600 -0.065 0.000 1.047 43 K CA 1.679 57.905 56.287 -0.101 0.000 0.930 43 K CB -0.250 32.194 32.500 -0.093 0.000 0.720 43 K HN 0.626 nan 8.250 nan 0.000 0.450 44 S N 0.885 116.547 115.700 -0.064 0.000 2.387 44 S HA -0.123 4.347 4.470 0.000 0.000 0.226 44 S C 1.918 176.498 174.600 -0.034 0.000 1.026 44 S CA 0.778 58.953 58.200 -0.043 0.000 0.972 44 S CB -0.063 63.114 63.200 -0.037 0.000 0.814 44 S HN 0.133 nan 8.310 nan 0.000 0.477 45 E N 1.156 121.335 120.200 -0.035 0.000 2.085 45 E HA -0.092 4.258 4.350 0.000 0.000 0.194 45 E C 2.000 178.589 176.600 -0.018 0.000 0.994 45 E CA 1.018 57.407 56.400 -0.019 0.000 0.801 45 E CB -0.693 29.003 29.700 -0.007 0.000 0.743 45 E HN 0.505 nan 8.360 nan 0.000 0.453 46 L N 2.122 123.330 121.223 -0.024 0.000 1.944 46 L HA -0.219 4.121 4.340 0.000 0.000 0.218 46 L C 1.545 178.396 176.870 -0.031 0.000 1.075 46 L CA 2.209 57.032 54.840 -0.027 0.000 0.767 46 L CB -1.285 40.761 42.059 -0.022 0.000 0.890 46 L HN -0.033 nan 8.230 nan 0.000 0.434 47 D N -0.020 120.363 120.400 -0.028 0.000 2.157 47 D HA -0.262 4.378 4.640 0.000 0.000 0.191 47 D C 2.189 178.474 176.300 -0.024 0.000 1.004 47 D CA 1.907 55.892 54.000 -0.025 0.000 0.854 47 D CB -0.186 40.600 40.800 -0.023 0.000 0.936 47 D HN 0.423 nan 8.370 nan 0.000 0.446 48 K N 0.212 120.598 120.400 -0.024 0.000 2.063 48 K HA -0.097 4.223 4.320 0.000 0.000 0.208 48 K C 2.133 178.718 176.600 -0.025 0.000 1.048 48 K CA 1.309 57.583 56.287 -0.021 0.000 0.928 48 K CB -0.149 32.341 32.500 -0.017 0.000 0.713 48 K HN 0.103 nan 8.250 nan 0.000 0.442 49 A N 1.558 124.358 122.820 -0.033 0.000 1.835 49 A HA -0.161 4.159 4.320 0.000 0.000 0.215 49 A C 2.146 179.697 177.584 -0.054 0.000 1.199 49 A CA 1.919 53.926 52.037 -0.051 0.000 0.615 49 A CB -0.604 18.343 19.000 -0.087 0.000 0.838 49 A HN 0.443 nan 8.150 nan 0.000 0.444 50 I N -2.769 117.770 120.570 -0.052 0.000 3.578 50 I HA 0.421 4.591 4.170 0.000 0.000 0.295 50 I C 1.100 177.200 176.117 -0.030 0.000 1.280 50 I CA 0.776 62.050 61.300 -0.043 0.000 1.347 50 I CB -0.465 37.510 38.000 -0.040 0.000 1.051 50 I HN 0.579 nan 8.210 nan 0.000 0.460 51 G N 2.455 111.239 108.800 -0.026 0.000 2.351 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.297 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.297 51 G C 0.064 174.954 174.900 -0.017 0.000 1.054 51 G CA 0.365 45.453 45.100 -0.020 0.000 1.123 51 G HN 1.084 nan 8.290 nan 0.000 0.512 52 R N -1.548 118.942 120.500 -0.017 0.000 3.466 52 R HA 0.088 4.428 4.340 0.000 0.000 0.262 52 R C -0.200 176.092 176.300 -0.013 0.000 0.997 52 R CA -0.285 55.807 56.100 -0.014 0.000 0.978 52 R CB -0.371 29.922 30.300 -0.012 0.000 1.256 52 R HN 0.356 nan 8.270 nan 0.000 0.536 53 N N 1.875 120.568 118.700 -0.012 0.000 2.491 53 N HA -0.035 4.705 4.740 0.000 0.000 0.304 53 N C 0.227 175.732 175.510 -0.009 0.000 1.215 53 N CA -0.132 52.912 53.050 -0.011 0.000 1.155 53 N CB -0.113 38.369 38.487 -0.009 0.000 1.463 53 N HN 0.466 nan 8.380 nan 0.000 0.499 54 C N 0.633 119.927 119.300 -0.010 0.000 2.485 54 C HA 0.083 4.543 4.460 0.000 0.000 0.278 54 C C 1.388 176.375 174.990 -0.004 0.000 1.356 54 C CA -0.222 58.793 59.018 -0.005 0.000 1.747 54 C CB -1.308 26.429 27.740 -0.005 0.000 2.001 54 C HN 0.912 nan 8.230 nan 0.000 0.501 55 N N 0.024 118.718 118.700 -0.010 0.000 2.758 55 N HA -0.125 4.615 4.740 0.000 0.000 0.248 55 N C 0.560 176.067 175.510 -0.005 0.000 1.076 55 N CA 1.336 54.379 53.050 -0.011 0.000 0.696 55 N CB -1.427 37.057 38.487 -0.005 0.000 0.979 55 N HN 0.939 nan 8.380 nan 0.000 0.550 56 G N -1.676 107.120 108.800 -0.007 0.000 2.273 56 G HA2 -0.164 3.796 3.960 0.000 0.000 0.280 56 G HA3 -0.164 3.796 3.960 0.000 0.000 0.280 56 G C -0.256 174.662 174.900 0.031 0.000 1.047 56 G CA 0.420 45.524 45.100 0.006 0.000 0.869 56 G HN 0.948 nan 8.290 nan 0.000 0.502 57 V N 0.870 120.799 119.914 0.026 0.000 2.777 57 V HA 0.756 4.876 4.120 0.000 0.000 0.306 57 V C 0.153 176.264 176.094 0.028 0.000 1.112 57 V CA -0.471 61.850 62.300 0.034 0.000 0.917 57 V CB 2.113 33.953 31.823 0.029 0.000 1.018 57 V HN 0.785 nan 8.190 nan 0.000 0.426 58 I N 0.860 121.453 120.570 0.038 0.000 2.722 58 I HA 0.702 4.872 4.170 0.000 0.000 0.295 58 I C 0.340 176.479 176.117 0.036 0.000 1.161 58 I CA -0.725 60.594 61.300 0.032 0.000 1.032 58 I CB 2.265 40.288 38.000 0.038 0.000 1.244 58 I HN 0.670 nan 8.210 nan 0.000 0.421 59 T N 0.444 115.013 114.554 0.024 0.000 2.724 59 T HA 0.072 4.422 4.350 0.000 0.000 0.324 59 T C 1.026 175.752 174.700 0.043 0.000 1.071 59 T CA 0.034 62.149 62.100 0.025 0.000 1.061 59 T CB 0.847 69.721 68.868 0.009 0.000 0.990 59 T HN 0.865 nan 8.240 nan 0.000 0.543 60 K N 0.375 120.806 120.400 0.051 0.000 2.057 60 K HA -0.159 4.161 4.320 0.000 0.000 0.207 60 K C 1.796 178.433 176.600 0.063 0.000 1.049 60 K CA 2.018 58.364 56.287 0.099 0.000 0.931 60 K CB -0.718 31.850 32.500 0.113 0.000 0.714 60 K HN 0.704 nan 8.250 nan 0.000 0.440 61 D N 0.995 121.391 120.400 -0.007 0.000 2.106 61 D HA -0.173 4.467 4.640 0.000 0.000 0.191 61 D C 1.819 178.076 176.300 -0.072 0.000 0.997 61 D CA 1.418 55.372 54.000 -0.077 0.000 0.834 61 D CB -0.079 40.689 40.800 -0.054 0.000 0.956 61 D HN 0.348 nan 8.370 nan 0.000 0.448 62 E N 0.297 120.483 120.200 -0.023 0.000 2.070 62 E HA -0.249 4.101 4.350 0.000 0.000 0.197 62 E C 2.115 178.719 176.600 0.006 0.000 1.004 62 E CA 1.192 57.584 56.400 -0.014 0.000 0.805 62 E CB -0.194 29.505 29.700 -0.002 0.000 0.744 62 E HN 0.265 nan 8.360 nan 0.000 0.451 63 A N 1.519 124.372 122.820 0.054 0.000 1.873 63 A HA -0.339 3.981 4.320 0.000 0.000 0.218 63 A C 2.118 179.801 177.584 0.165 0.000 1.193 63 A CA 2.084 54.208 52.037 0.144 0.000 0.629 63 A CB -0.702 18.433 19.000 0.225 0.000 0.826 63 A HN 0.345 nan 8.150 nan 0.000 0.447 64 E N -0.109 120.064 120.200 -0.046 0.000 2.085 64 E HA -0.291 4.059 4.350 0.000 0.000 0.194 64 E C 2.018 178.593 176.600 -0.041 0.000 0.994 64 E CA 1.858 58.052 56.400 -0.343 0.000 0.801 64 E CB -0.164 29.006 29.700 -0.884 0.000 0.743 64 E HN 0.655 nan 8.360 nan 0.000 0.453 65 K N 0.408 120.779 120.400 -0.048 0.000 2.009 65 K HA -0.186 4.134 4.320 0.000 0.000 0.210 65 K C 2.141 178.761 176.600 0.033 0.000 1.049 65 K CA 1.749 58.026 56.287 -0.017 0.000 0.929 65 K CB -0.332 32.145 32.500 -0.039 0.000 0.714 65 K HN 0.189 nan 8.250 nan 0.000 0.440 66 L N 0.052 121.298 121.223 0.040 0.000 2.012 66 L HA -0.157 4.183 4.340 0.000 0.000 0.210 66 L C 2.475 179.487 176.870 0.237 0.000 1.073 66 L CA 1.433 56.285 54.840 0.021 0.000 0.748 66 L CB -0.610 41.353 42.059 -0.161 0.000 0.891 66 L HN 0.228 nan 8.230 nan 0.000 0.431 67 F N 1.442 121.495 119.950 0.173 0.000 2.091 67 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 67 F C 2.128 178.066 175.800 0.229 0.000 1.103 67 F CA 2.133 60.298 58.000 0.275 0.000 1.228 67 F CB -0.641 38.547 39.000 0.313 0.000 0.984 67 F HN 0.150 nan 8.300 nan 0.000 0.477 68 N N 0.120 118.881 118.700 0.101 0.000 2.036 68 N HA -0.310 4.430 4.740 0.000 0.000 0.195 68 N C 1.751 177.230 175.510 -0.052 0.000 1.037 68 N CA 1.772 54.783 53.050 -0.066 0.000 0.855 68 N CB -0.570 37.912 38.487 -0.008 0.000 1.033 68 N HN 0.574 nan 8.380 nan 0.000 0.423 69 Q N 0.538 120.352 119.800 0.024 0.000 2.325 69 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 69 Q C 0.499 176.532 176.000 0.056 0.000 0.988 69 Q CA 1.600 57.429 55.803 0.042 0.000 0.887 69 Q CB -0.059 28.705 28.738 0.044 0.000 0.915 69 Q HN 0.370 nan 8.270 nan 0.000 0.440 70 D N 0.546 120.991 120.400 0.075 0.000 2.110 70 D HA -0.054 4.587 4.640 0.000 0.000 0.202 70 D C 2.071 178.369 176.300 -0.003 0.000 0.975 70 D CA 0.919 54.950 54.000 0.051 0.000 0.839 70 D CB -0.311 40.593 40.800 0.173 0.000 0.996 70 D HN 0.092 nan 8.370 nan 0.000 0.464 71 V N 1.610 121.533 119.914 0.015 0.000 2.255 71 V HA -0.253 3.867 4.120 0.000 0.000 0.247 71 V C 1.967 178.053 176.094 -0.013 0.000 1.051 71 V CA 1.873 64.185 62.300 0.019 0.000 1.018 71 V CB -0.398 31.233 31.823 -0.320 0.000 0.641 71 V HN 0.216 nan 8.190 nan 0.000 0.445 72 D N -0.141 120.233 120.400 -0.043 0.000 2.133 72 D HA -0.244 4.396 4.640 0.000 0.000 0.192 72 D C 2.188 178.463 176.300 -0.041 0.000 1.001 72 D CA 1.929 55.909 54.000 -0.034 0.000 0.844 72 D CB -0.076 40.710 40.800 -0.023 0.000 0.944 72 D HN 0.474 nan 8.370 nan 0.000 0.447 73 A N 1.486 124.281 122.820 -0.042 0.000 1.865 73 A HA -0.154 4.166 4.320 0.000 0.000 0.217 73 A C 2.415 179.956 177.584 -0.072 0.000 1.191 73 A CA 2.747 54.749 52.037 -0.058 0.000 0.623 73 A CB -0.947 18.009 19.000 -0.074 0.000 0.826 73 A HN 0.283 nan 8.150 nan 0.000 0.444 74 A N -0.581 122.197 122.820 -0.070 0.000 1.869 74 A HA -0.132 4.188 4.320 0.000 0.000 0.218 74 A C 2.264 179.792 177.584 -0.094 0.000 1.203 74 A CA 2.338 54.340 52.037 -0.058 0.000 0.638 74 A CB -1.311 17.711 19.000 0.037 0.000 0.831 74 A HN 0.558 nan 8.150 nan 0.000 0.450 75 V N -0.316 119.528 119.914 -0.116 0.000 2.282 75 V HA -0.333 3.787 4.120 0.000 0.000 0.249 75 V C 2.632 178.597 176.094 -0.215 0.000 1.057 75 V CA 2.520 64.669 62.300 -0.251 0.000 1.032 75 V CB -0.892 30.815 31.823 -0.194 0.000 0.645 75 V HN 0.557 nan 8.190 nan 0.000 0.447 76 R N -0.022 120.405 120.500 -0.121 0.000 2.097 76 R HA -0.175 4.165 4.340 0.000 0.000 0.236 76 R C 2.485 178.729 176.300 -0.092 0.000 1.135 76 R CA 1.982 58.029 56.100 -0.089 0.000 0.934 76 R CB -1.079 29.186 30.300 -0.057 0.000 0.846 76 R HN 0.603 nan 8.270 nan 0.000 0.431 77 G N 0.740 109.488 108.800 -0.087 0.000 2.459 77 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 77 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 77 G C 1.454 176.303 174.900 -0.085 0.000 1.183 77 G CA 1.079 46.135 45.100 -0.073 0.000 0.776 77 G HN 0.234 nan 8.290 nan 0.000 0.552 78 I N 0.489 120.983 120.570 -0.127 0.000 2.145 78 I HA -0.250 3.920 4.170 0.000 0.000 0.244 78 I C 2.818 178.846 176.117 -0.148 0.000 1.075 78 I CA 1.000 62.207 61.300 -0.154 0.000 1.332 78 I CB -0.291 37.529 38.000 -0.301 0.000 1.033 78 I HN 0.158 nan 8.210 nan 0.000 0.410 79 L N -0.085 121.023 121.223 -0.192 0.000 2.042 79 L HA -0.248 4.092 4.340 0.000 0.000 0.210 79 L C 2.758 179.600 176.870 -0.046 0.000 1.076 79 L CA 1.481 56.256 54.840 -0.108 0.000 0.749 79 L CB -0.564 41.432 42.059 -0.105 0.000 0.893 79 L HN 0.164 nan 8.230 nan 0.000 0.432 80 R N -0.115 120.355 120.500 -0.050 0.000 2.105 80 R HA -0.120 4.220 4.340 0.000 0.000 0.239 80 R C 1.086 177.376 176.300 -0.017 0.000 1.135 80 R CA 0.628 56.710 56.100 -0.029 0.000 0.967 80 R CB -0.281 30.000 30.300 -0.032 0.000 0.861 80 R HN 0.249 nan 8.270 nan 0.000 0.442 81 N N 0.546 119.234 118.700 -0.020 0.000 2.431 81 N HA -0.009 4.731 4.740 0.000 0.000 0.265 81 N C 0.381 175.896 175.510 0.008 0.000 1.184 81 N CA 0.322 53.368 53.050 -0.005 0.000 0.943 81 N CB 1.471 39.956 38.487 -0.003 0.000 1.080 81 N HN 0.173 nan 8.380 nan 0.000 0.477 82 A N 4.742 127.569 122.820 0.010 0.000 2.024 82 A HA -0.152 4.168 4.320 0.000 0.000 0.220 82 A C 2.115 179.715 177.584 0.025 0.000 1.164 82 A CA 1.303 53.350 52.037 0.017 0.000 0.643 82 A CB -0.179 18.828 19.000 0.012 0.000 0.806 82 A HN 0.791 nan 8.150 nan 0.000 0.451 83 K N -0.661 119.754 120.400 0.026 0.000 2.031 83 K HA 0.096 4.416 4.320 0.000 0.000 0.205 83 K C 1.795 178.424 176.600 0.048 0.000 1.049 83 K CA 1.060 57.366 56.287 0.033 0.000 0.939 83 K CB -0.187 32.331 32.500 0.031 0.000 0.717 83 K HN 0.488 nan 8.250 nan 0.000 0.438 84 L N 0.574 121.828 121.223 0.050 0.000 2.131 84 L HA -0.084 4.256 4.340 0.000 0.000 0.206 84 L C 2.412 179.341 176.870 0.099 0.000 1.087 84 L CA 0.798 55.681 54.840 0.071 0.000 0.767 84 L CB -0.402 41.686 42.059 0.047 0.000 0.917 84 L HN 0.164 nan 8.230 nan 0.000 0.441 85 K N 1.043 121.486 120.400 0.072 0.000 2.001 85 K HA -0.217 4.103 4.320 0.000 0.000 0.223 85 K C -0.584 176.102 176.600 0.143 0.000 1.055 85 K CA 2.452 58.797 56.287 0.096 0.000 0.965 85 K CB -1.126 31.411 32.500 0.061 0.000 0.730 85 K HN 0.115 nan 8.250 nan 0.000 0.449 86 P HA -0.155 nan 4.420 nan 0.000 0.216 86 P C 1.455 178.815 177.300 0.100 0.000 1.150 86 P CA 1.372 64.524 63.100 0.087 0.000 0.843 86 P CB -0.130 31.604 31.700 0.057 0.000 0.787 87 V N -1.433 118.550 119.914 0.116 0.000 2.307 87 V HA -0.264 3.856 4.120 0.000 0.000 0.245 87 V C 2.497 178.682 176.094 0.152 0.000 1.045 87 V CA 1.671 64.044 62.300 0.121 0.000 1.024 87 V CB -1.790 30.104 31.823 0.118 0.000 0.651 87 V HN -0.043 nan 8.190 nan 0.000 0.449 88 Y N 1.700 122.040 120.300 0.066 0.000 2.081 88 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 88 Y C 2.480 178.416 175.900 0.060 0.000 1.163 88 Y CA 2.223 60.362 58.100 0.065 0.000 1.135 88 Y CB -0.439 38.052 38.460 0.052 0.000 0.970 88 Y HN 0.304 nan 8.280 nan 0.000 0.498 89 D N -1.265 119.207 120.400 0.120 0.000 2.144 89 D HA -0.167 4.473 4.640 0.000 0.000 0.200 89 D C 2.457 178.748 176.300 -0.016 0.000 0.978 89 D CA 1.382 55.399 54.000 0.029 0.000 0.833 89 D CB -0.518 40.333 40.800 0.085 0.000 0.961 89 D HN 0.399 nan 8.370 nan 0.000 0.470 90 S N 0.128 115.841 115.700 0.023 0.000 2.353 90 S HA -0.135 4.335 4.470 0.000 0.000 0.222 90 S C 1.209 175.846 174.600 0.061 0.000 1.035 90 S CA 0.396 58.626 58.200 0.049 0.000 1.025 90 S CB -0.463 62.782 63.200 0.075 0.000 0.902 90 S HN 0.146 nan 8.310 nan 0.000 0.440 91 L N 2.132 123.381 121.223 0.043 0.000 2.503 91 L HA 0.083 4.423 4.340 0.000 0.000 0.287 91 L C 0.392 177.218 176.870 -0.072 0.000 1.252 91 L CA 0.250 55.104 54.840 0.023 0.000 0.835 91 L CB -0.049 41.995 42.059 -0.024 0.000 1.099 91 L HN 0.618 nan 8.230 nan 0.000 0.516 92 D N 0.410 120.754 120.400 -0.093 0.000 2.387 92 D HA 0.451 5.091 4.640 0.000 0.000 0.255 92 D C 0.767 176.960 176.300 -0.178 0.000 1.081 92 D CA -0.077 53.849 54.000 -0.123 0.000 0.994 92 D CB 1.183 41.910 40.800 -0.122 0.000 1.127 92 D HN 0.528 nan 8.370 nan 0.000 0.513 93 A N 0.624 123.356 122.820 -0.148 0.000 1.870 93 A HA -0.271 4.049 4.320 0.000 0.000 0.219 93 A C 2.235 179.699 177.584 -0.200 0.000 1.286 93 A CA 2.561 54.521 52.037 -0.129 0.000 0.682 93 A CB -1.490 17.477 19.000 -0.055 0.000 0.844 93 A HN 0.488 nan 8.150 nan 0.000 0.460 94 V N -0.130 119.580 119.914 -0.340 0.000 2.282 94 V HA -0.324 3.796 4.120 0.000 0.000 0.249 94 V C 2.702 178.461 176.094 -0.557 0.000 1.057 94 V CA 2.545 64.437 62.300 -0.680 0.000 1.032 94 V CB -0.824 30.390 31.823 -1.015 0.000 0.645 94 V HN 0.547 nan 8.190 nan 0.000 0.447 95 R N -0.865 119.379 120.500 -0.426 0.000 2.159 95 R HA -0.162 4.178 4.340 0.000 0.000 0.237 95 R C 2.511 178.703 176.300 -0.180 0.000 1.131 95 R CA 1.374 57.277 56.100 -0.328 0.000 0.982 95 R CB -0.283 29.869 30.300 -0.246 0.000 0.868 95 R HN 0.462 nan 8.270 nan 0.000 0.453 96 R N -0.293 120.107 120.500 -0.166 0.000 2.091 96 R HA -0.150 4.190 4.340 0.000 0.000 0.238 96 R C 2.430 178.742 176.300 0.019 0.000 1.136 96 R CA 1.804 57.856 56.100 -0.080 0.000 0.959 96 R CB -0.395 29.795 30.300 -0.184 0.000 0.856 96 R HN 0.265 nan 8.270 nan 0.000 0.437 97 C N -0.228 119.030 119.300 -0.070 0.000 2.393 97 C HA -0.186 4.274 4.460 0.000 0.000 0.276 97 C C 2.879 177.805 174.990 -0.106 0.000 1.215 97 C CA 0.955 59.950 59.018 -0.038 0.000 1.743 97 C CB -1.162 26.567 27.740 -0.019 0.000 2.044 97 C HN 0.652 nan 8.230 nan 0.000 0.464 98 A N -0.196 122.436 122.820 -0.314 0.000 1.917 98 A HA -0.209 4.111 4.320 0.000 0.000 0.219 98 A C 2.209 179.646 177.584 -0.244 0.000 1.182 98 A CA 1.868 53.615 52.037 -0.485 0.000 0.633 98 A CB -0.788 17.425 19.000 -1.310 0.000 0.819 98 A HN 0.663 nan 8.150 nan 0.000 0.448 99 L N -1.080 120.118 121.223 -0.043 0.000 2.017 99 L HA -0.192 4.148 4.340 0.000 0.000 0.208 99 L C 2.416 179.382 176.870 0.160 0.000 1.073 99 L CA 1.716 56.697 54.840 0.235 0.000 0.745 99 L CB -0.317 41.959 42.059 0.360 0.000 0.894 99 L HN 0.380 nan 8.230 nan 0.000 0.432 100 I N 0.228 120.881 120.570 0.138 0.000 2.226 100 I HA -0.319 3.851 4.170 0.000 0.000 0.245 100 I C 2.381 178.581 176.117 0.140 0.000 1.100 100 I CA 1.129 62.519 61.300 0.151 0.000 1.374 100 I CB -0.772 37.296 38.000 0.114 0.000 1.057 100 I HN 0.351 nan 8.210 nan 0.000 0.413 101 N N 0.651 119.376 118.700 0.042 0.000 2.132 101 N HA -0.241 4.499 4.740 0.000 0.000 0.191 101 N C 1.860 177.440 175.510 0.116 0.000 1.015 101 N CA 1.829 54.907 53.050 0.047 0.000 0.864 101 N CB -0.080 38.422 38.487 0.025 0.000 1.006 101 N HN 0.339 nan 8.380 nan 0.000 0.430 102 M N -0.445 119.194 119.600 0.066 0.000 2.160 102 M HA -0.082 4.398 4.480 0.000 0.000 0.264 102 M C 2.261 178.566 176.300 0.008 0.000 1.073 102 M CA 0.768 56.038 55.300 -0.050 0.000 1.142 102 M CB -0.144 32.349 32.600 -0.178 0.000 1.358 102 M HN 0.032 nan 8.290 nan 0.000 0.422 103 V N -0.032 119.931 119.914 0.082 0.000 2.295 103 V HA -0.273 3.847 4.120 0.000 0.000 0.246 103 V C 2.027 178.208 176.094 0.144 0.000 1.049 103 V CA 1.958 64.312 62.300 0.091 0.000 1.024 103 V CB -0.545 31.332 31.823 0.090 0.000 0.648 103 V HN 0.361 nan 8.190 nan 0.000 0.447 104 F N 1.028 120.994 119.950 0.027 0.000 2.043 104 F HA -0.254 4.273 4.527 0.000 0.000 0.297 104 F C 2.751 178.584 175.800 0.054 0.000 1.121 104 F CA 2.832 60.864 58.000 0.053 0.000 1.199 104 F CB -0.775 38.286 39.000 0.102 0.000 0.968 104 F HN 0.342 nan 8.300 nan 0.000 0.478 105 Q N 0.355 120.318 119.800 0.270 0.000 2.124 105 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 105 Q C 1.363 177.423 176.000 0.100 0.000 0.977 105 Q CA 2.132 58.042 55.803 0.179 0.000 0.850 105 Q CB -0.164 28.678 28.738 0.174 0.000 0.901 105 Q HN 0.588 nan 8.270 nan 0.000 0.429 106 M N -2.395 117.236 119.600 0.051 0.000 2.625 106 M HA 0.472 4.952 4.480 0.000 0.000 0.396 106 M C 0.240 176.559 176.300 0.031 0.000 1.174 106 M CA 0.063 55.385 55.300 0.036 0.000 0.898 106 M CB 1.246 33.852 32.600 0.011 0.000 1.450 106 M HN 0.124 nan 8.290 nan 0.000 0.522 107 G N 1.731 110.545 108.800 0.024 0.000 2.881 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.681 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.681 107 G C 0.145 175.056 174.900 0.018 0.000 1.567 107 G CA 0.147 45.250 45.100 0.005 0.000 1.013 107 G HN 0.663 nan 8.290 nan 0.000 0.580 108 E N 0.438 120.642 120.200 0.007 0.000 2.021 108 E HA -0.225 4.125 4.350 0.000 0.000 0.200 108 E C 2.741 179.359 176.600 0.030 0.000 1.015 108 E CA 2.006 58.417 56.400 0.017 0.000 0.824 108 E CB -0.600 29.100 29.700 0.001 0.000 0.762 108 E HN 0.726 nan 8.360 nan 0.000 0.454 109 T N 0.778 115.342 114.554 0.017 0.000 2.582 109 T HA -0.322 4.028 4.350 0.000 0.000 0.246 109 T C 1.892 176.609 174.700 0.027 0.000 1.236 109 T CA 2.135 64.245 62.100 0.015 0.000 1.125 109 T CB -1.202 67.670 68.868 0.007 0.000 0.837 109 T HN 0.528 nan 8.240 nan 0.000 0.458 110 G N 0.301 109.127 108.800 0.042 0.000 2.404 110 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 110 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 110 G C 1.748 176.747 174.900 0.165 0.000 1.174 110 G CA 0.885 46.024 45.100 0.065 0.000 0.780 110 G HN 0.483 nan 8.290 nan 0.000 0.537 111 V N 1.855 121.878 119.914 0.183 0.000 2.332 111 V HA -0.204 3.916 4.120 0.000 0.000 0.248 111 V C 3.343 179.586 176.094 0.248 0.000 1.055 111 V CA 2.028 64.481 62.300 0.255 0.000 1.038 111 V CB -0.939 30.934 31.823 0.083 0.000 0.651 111 V HN 0.469 nan 8.190 nan 0.000 0.450 112 A N 0.326 123.220 122.820 0.123 0.000 2.139 112 A HA -0.119 4.201 4.320 0.000 0.000 0.221 112 A C 2.161 179.785 177.584 0.067 0.000 1.159 112 A CA 1.718 53.804 52.037 0.082 0.000 0.662 112 A CB -0.847 18.178 19.000 0.042 0.000 0.796 112 A HN 0.603 nan 8.150 nan 0.000 0.463 113 G N -2.408 106.420 108.800 0.046 0.000 2.985 113 G HA2 0.251 4.211 3.960 0.000 0.000 0.209 113 G HA3 0.251 4.211 3.960 0.000 0.000 0.209 113 G C 0.263 175.063 174.900 -0.166 0.000 1.165 113 G CA -0.160 44.893 45.100 -0.079 0.000 0.776 113 G HN 0.384 nan 8.290 nan 0.000 0.541 114 F N 1.771 121.712 119.950 -0.016 0.000 2.894 114 F HA 0.240 4.767 4.527 0.000 0.000 0.310 114 F C 1.968 177.759 175.800 -0.015 0.000 1.204 114 F CA -0.398 57.594 58.000 -0.013 0.000 1.290 114 F CB -0.153 38.829 39.000 -0.029 0.000 1.317 114 F HN -0.073 nan 8.300 nan 0.000 0.545 115 T N 0.209 114.810 114.554 0.078 0.000 2.493 115 T HA -0.364 3.986 4.350 0.000 0.000 0.256 115 T C 1.820 176.551 174.700 0.051 0.000 1.195 115 T CA 2.551 64.678 62.100 0.046 0.000 1.183 115 T CB -0.391 68.481 68.868 0.007 0.000 0.863 115 T HN 0.481 nan 8.240 nan 0.000 0.418 116 N N 0.485 119.214 118.700 0.048 0.000 2.166 116 N HA -0.064 4.676 4.740 0.000 0.000 0.186 116 N C 2.214 177.751 175.510 0.046 0.000 1.019 116 N CA 1.208 54.282 53.050 0.039 0.000 0.856 116 N CB -0.188 38.319 38.487 0.032 0.000 0.993 116 N HN 0.190 nan 8.380 nan 0.000 0.426 117 S N 0.914 116.667 115.700 0.088 0.000 2.343 117 S HA -0.049 4.421 4.470 0.000 0.000 0.219 117 S C 1.947 176.539 174.600 -0.014 0.000 1.033 117 S CA 0.867 59.097 58.200 0.049 0.000 1.014 117 S CB -0.393 62.858 63.200 0.085 0.000 0.915 117 S HN 0.216 nan 8.310 nan 0.000 0.435 118 L N 1.099 122.330 121.223 0.012 0.000 2.013 118 L HA -0.242 4.098 4.340 0.000 0.000 0.212 118 L C 2.639 179.508 176.870 -0.002 0.000 1.073 118 L CA 1.604 56.443 54.840 -0.002 0.000 0.753 118 L CB -0.717 41.366 42.059 0.039 0.000 0.890 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 R N 0.044 120.546 120.500 0.004 0.000 2.097 119 R HA -0.194 4.146 4.340 0.000 0.000 0.236 119 R C 2.264 178.541 176.300 -0.037 0.000 1.135 119 R CA 1.795 57.889 56.100 -0.010 0.000 0.934 119 R CB -0.523 29.772 30.300 -0.008 0.000 0.846 119 R HN 0.339 nan 8.270 nan 0.000 0.431 120 M N 0.486 120.060 119.600 -0.045 0.000 2.374 120 M HA -0.083 4.397 4.480 0.000 0.000 0.264 120 M C 2.163 178.387 176.300 -0.126 0.000 1.067 120 M CA 1.197 56.444 55.300 -0.087 0.000 1.103 120 M CB -0.261 32.300 32.600 -0.066 0.000 1.402 120 M HN 0.169 nan 8.290 nan 0.000 0.444 121 L N -0.003 121.194 121.223 -0.043 0.000 2.046 121 L HA -0.235 4.105 4.340 0.000 0.000 0.208 121 L C 2.682 179.591 176.870 0.064 0.000 1.077 121 L CA 1.510 56.400 54.840 0.083 0.000 0.747 121 L CB -0.519 41.536 42.059 -0.008 0.000 0.896 121 L HN 0.424 nan 8.230 nan 0.000 0.432 122 Q N -0.503 119.294 119.800 -0.004 0.000 2.079 122 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 122 Q C 2.017 177.958 176.000 -0.099 0.000 0.974 122 Q CA 1.217 57.014 55.803 -0.009 0.000 0.840 122 Q CB 0.154 28.890 28.738 -0.003 0.000 0.898 122 Q HN 0.527 nan 8.270 nan 0.000 0.430 123 Q N 0.168 119.866 119.800 -0.170 0.000 2.515 123 Q HA -0.064 4.276 4.340 0.000 0.000 0.212 123 Q C -0.088 175.628 176.000 -0.473 0.000 0.970 123 Q CA 0.540 56.201 55.803 -0.237 0.000 0.941 123 Q CB 0.339 28.963 28.738 -0.191 0.000 0.998 123 Q HN 0.280 nan 8.270 nan 0.000 0.518 124 K N -0.157 119.760 120.400 -0.804 0.000 3.209 124 K HA -0.181 4.139 4.320 0.000 0.000 0.289 124 K C -0.569 174.982 176.600 -1.747 0.000 1.191 124 K CA 0.759 55.877 56.287 -1.949 0.000 0.851 124 K CB -1.878 29.995 32.500 -1.044 0.000 1.242 124 K HN 0.310 nan 8.250 nan 0.000 0.480 125 R N 0.551 120.527 120.500 -0.873 0.000 2.891 125 R HA 0.151 4.491 4.340 0.000 0.000 0.248 125 R C 1.019 177.174 176.300 -0.241 0.000 1.439 125 R CA -0.212 55.603 56.100 -0.474 0.000 1.288 125 R CB -0.377 29.783 30.300 -0.233 0.000 1.212 125 R HN 0.268 nan 8.270 nan 0.000 0.605 126 W N 1.315 122.618 121.300 0.004 0.000 2.352 126 W HA -0.163 4.497 4.660 0.000 0.000 0.322 126 W C 1.400 177.931 176.519 0.021 0.000 1.208 126 W CA 0.212 57.569 57.345 0.020 0.000 1.286 126 W CB -0.166 29.317 29.460 0.038 0.000 1.167 126 W HN 0.397 nan 8.180 nan 0.000 0.469 127 D N 0.409 120.953 120.400 0.241 0.000 2.220 127 D HA -0.229 4.411 4.640 0.000 0.000 0.198 127 D C 2.039 178.395 176.300 0.093 0.000 1.001 127 D CA 2.077 56.160 54.000 0.139 0.000 0.875 127 D CB -0.557 40.300 40.800 0.096 0.000 0.921 127 D HN 0.209 nan 8.370 nan 0.000 0.454 128 A N 0.384 123.243 122.820 0.065 0.000 1.984 128 A HA 0.248 4.568 4.320 0.000 0.000 0.214 128 A C 2.255 179.869 177.584 0.050 0.000 1.173 128 A CA 1.247 53.306 52.037 0.036 0.000 0.673 128 A CB -0.202 18.796 19.000 -0.002 0.000 0.830 128 A HN 0.205 nan 8.150 nan 0.000 0.453 129 A N 0.022 122.883 122.820 0.069 0.000 1.968 129 A HA 0.266 4.586 4.320 0.000 0.000 0.217 129 A C 2.392 180.023 177.584 0.077 0.000 1.169 129 A CA 1.700 53.769 52.037 0.053 0.000 0.638 129 A CB -0.742 18.294 19.000 0.060 0.000 0.812 129 A HN 0.866 nan 8.150 nan 0.000 0.446 130 A N 0.020 122.916 122.820 0.127 0.000 1.873 130 A HA 0.215 4.535 4.320 0.000 0.000 0.215 130 A C 2.468 180.114 177.584 0.103 0.000 1.186 130 A CA 1.843 53.968 52.037 0.146 0.000 0.616 130 A CB -1.003 18.088 19.000 0.151 0.000 0.823 130 A HN 1.031 nan 8.150 nan 0.000 0.442 131 A N -0.336 122.527 122.820 0.072 0.000 2.067 131 A HA 0.233 4.553 4.320 0.000 0.000 0.219 131 A C 2.376 179.994 177.584 0.058 0.000 1.158 131 A CA 1.797 53.858 52.037 0.040 0.000 0.661 131 A CB -0.758 18.256 19.000 0.023 0.000 0.801 131 A HN 0.938 nan 8.150 nan 0.000 0.452 132 A N 0.021 122.889 122.820 0.081 0.000 1.873 132 A HA 0.002 4.322 4.320 0.000 0.000 0.215 132 A C 2.119 179.814 177.584 0.185 0.000 1.186 132 A CA 1.360 53.462 52.037 0.109 0.000 0.616 132 A CB -0.559 18.496 19.000 0.090 0.000 0.823 132 A HN 0.451 nan 8.150 nan 0.000 0.442 133 L N -0.728 120.621 121.223 0.210 0.000 2.046 133 L HA -0.195 4.145 4.340 0.000 0.000 0.208 133 L C 3.037 180.126 176.870 0.365 0.000 1.077 133 L CA 1.166 56.212 54.840 0.344 0.000 0.747 133 L CB -0.675 41.627 42.059 0.405 0.000 0.896 133 L HN 0.453 nan 8.230 nan 0.000 0.432 134 A N 0.119 123.038 122.820 0.165 0.000 2.070 134 A HA -0.091 4.229 4.320 0.000 0.000 0.220 134 A C 2.491 180.067 177.584 -0.013 0.000 1.159 134 A CA 1.358 53.380 52.037 -0.025 0.000 0.656 134 A CB -0.507 18.352 19.000 -0.234 0.000 0.800 134 A HN 0.406 nan 8.150 nan 0.000 0.453 135 A N -0.259 122.608 122.820 0.079 0.000 2.076 135 A HA 0.338 4.658 4.320 0.000 0.000 0.220 135 A C 1.483 179.157 177.584 0.151 0.000 1.160 135 A CA 1.166 53.252 52.037 0.082 0.000 0.653 135 A CB -0.845 18.214 19.000 0.098 0.000 0.801 135 A HN 1.025 nan 8.150 nan 0.000 0.455 136 A N -1.449 121.539 122.820 0.280 0.000 2.332 136 A HA 0.592 4.912 4.320 0.000 0.000 0.258 136 A C 1.535 179.318 177.584 0.331 0.000 1.087 136 A CA 0.219 52.473 52.037 0.361 0.000 0.802 136 A CB 0.189 19.563 19.000 0.623 0.000 1.042 136 A HN 1.111 nan 8.150 nan 0.000 0.489 137 A N 0.404 123.397 122.820 0.288 0.000 2.019 137 A HA -0.120 4.200 4.320 0.000 0.000 0.219 137 A C 1.719 179.483 177.584 0.300 0.000 1.164 137 A CA 1.831 54.010 52.037 0.236 0.000 0.644 137 A CB -0.838 18.274 19.000 0.187 0.000 0.805 137 A HN 1.286 nan 8.150 nan 0.000 0.449 138 W N -0.106 121.322 121.300 0.213 0.000 2.317 138 W HA -0.303 4.357 4.660 0.000 0.000 0.318 138 W C 1.897 178.513 176.519 0.160 0.000 1.227 138 W CA 1.864 59.330 57.345 0.201 0.000 1.269 138 W CB -1.144 28.482 29.460 0.276 0.000 1.155 138 W HN 0.462 nan 8.180 nan 0.000 0.484 139 Y N 1.632 121.868 120.300 -0.105 0.000 2.256 139 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 139 Y C 2.172 177.959 175.900 -0.188 0.000 1.155 139 Y CA 2.706 60.589 58.100 -0.362 0.000 1.203 139 Y CB -0.889 37.439 38.460 -0.219 0.000 0.980 139 Y HN 0.160 nan 8.280 nan 0.000 0.530 140 N N -0.625 118.133 118.700 0.097 0.000 2.173 140 N HA -0.177 4.563 4.740 0.000 0.000 0.184 140 N C 1.770 177.270 175.510 -0.017 0.000 1.025 140 N CA 1.190 54.280 53.050 0.066 0.000 0.852 140 N CB -0.137 38.423 38.487 0.122 0.000 0.998 140 N HN 0.520 nan 8.380 nan 0.000 0.427 141 Q N -0.038 119.783 119.800 0.035 0.000 2.291 141 Q HA -0.040 4.301 4.340 0.000 0.000 0.205 141 Q C -0.052 175.941 176.000 -0.011 0.000 0.970 141 Q CA 1.076 56.905 55.803 0.044 0.000 0.876 141 Q CB -0.082 28.728 28.738 0.120 0.000 0.935 141 Q HN 0.248 nan 8.270 nan 0.000 0.455 142 T N -2.160 112.325 114.554 -0.115 0.000 3.298 142 T HA 0.255 4.605 4.350 0.000 0.000 0.318 142 T C -2.597 171.856 174.700 -0.411 0.000 1.165 142 T CA -1.445 60.555 62.100 -0.167 0.000 1.557 142 T CB 1.437 70.287 68.868 -0.031 0.000 0.898 142 T HN -0.150 nan 8.240 nan 0.000 0.585 143 P HA -0.134 nan 4.420 nan 0.000 0.215 143 P C 1.295 178.264 177.300 -0.552 0.000 1.157 143 P CA 1.269 63.920 63.100 -0.748 0.000 0.868 143 P CB 0.146 31.567 31.700 -0.465 0.000 0.788 144 N N -0.716 117.798 118.700 -0.309 0.000 2.250 144 N HA -0.069 4.671 4.740 0.000 0.000 0.181 144 N C 2.031 177.428 175.510 -0.188 0.000 1.017 144 N CA 0.587 53.506 53.050 -0.218 0.000 0.866 144 N CB -0.360 38.042 38.487 -0.142 0.000 0.985 144 N HN 0.158 nan 8.380 nan 0.000 0.429 145 R N 1.247 121.661 120.500 -0.144 0.000 2.070 145 R HA -0.068 4.272 4.340 0.000 0.000 0.232 145 R C 2.326 178.575 176.300 -0.086 0.000 1.138 145 R CA 1.529 57.611 56.100 -0.030 0.000 0.936 145 R CB -0.350 29.996 30.300 0.077 0.000 0.839 145 R HN 0.140 nan 8.270 nan 0.000 0.429 146 A N 1.493 124.115 122.820 -0.332 0.000 1.882 146 A HA -0.336 3.984 4.320 0.000 0.000 0.220 146 A C 2.024 179.427 177.584 -0.301 0.000 1.253 146 A CA 2.550 54.178 52.037 -0.682 0.000 0.664 146 A CB -0.708 17.498 19.000 -1.322 0.000 0.838 146 A HN 0.421 nan 8.150 nan 0.000 0.460 147 K N -0.838 119.432 120.400 -0.217 0.000 2.074 147 K HA -0.162 4.158 4.320 0.000 0.000 0.209 147 K C 2.283 178.849 176.600 -0.056 0.000 1.048 147 K CA 1.664 57.936 56.287 -0.025 0.000 0.926 147 K CB -0.252 32.242 32.500 -0.009 0.000 0.713 147 K HN 0.432 nan 8.250 nan 0.000 0.444 148 R N 0.529 120.953 120.500 -0.126 0.000 2.091 148 R HA -0.120 4.220 4.340 0.000 0.000 0.238 148 R C 2.294 178.578 176.300 -0.026 0.000 1.136 148 R CA 1.414 57.393 56.100 -0.203 0.000 0.959 148 R CB -0.393 29.669 30.300 -0.397 0.000 0.856 148 R HN 0.050 nan 8.270 nan 0.000 0.437 149 V N 1.168 121.145 119.914 0.106 0.000 2.283 149 V HA -0.201 3.919 4.120 0.000 0.000 0.243 149 V C 2.294 178.486 176.094 0.163 0.000 1.039 149 V CA 1.502 63.916 62.300 0.189 0.000 1.016 149 V CB -0.342 31.707 31.823 0.377 0.000 0.650 149 V HN 0.284 nan 8.190 nan 0.000 0.449 150 I N 0.298 121.019 120.570 0.252 0.000 2.236 150 I HA -0.333 3.837 4.170 0.000 0.000 0.249 150 I C 2.489 178.719 176.117 0.188 0.000 1.102 150 I CA 2.084 63.563 61.300 0.297 0.000 1.365 150 I CB -0.643 37.480 38.000 0.206 0.000 1.051 150 I HN 0.373 nan 8.210 nan 0.000 0.420 151 T N -0.069 114.536 114.554 0.084 0.000 2.821 151 T HA -0.142 4.208 4.350 0.000 0.000 0.267 151 T C 1.849 176.554 174.700 0.008 0.000 1.046 151 T CA 1.855 63.978 62.100 0.038 0.000 1.139 151 T CB -0.220 68.641 68.868 -0.012 0.000 0.871 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 T N 1.720 116.259 114.554 -0.026 0.000 2.674 152 T HA -0.056 4.294 4.350 0.000 0.000 0.265 152 T C 1.552 176.138 174.700 -0.190 0.000 1.039 152 T CA 1.082 63.101 62.100 -0.135 0.000 1.150 152 T CB -0.529 68.250 68.868 -0.148 0.000 0.864 152 T HN 0.252 nan 8.240 nan 0.000 0.427 153 F N 1.457 121.356 119.950 -0.084 0.000 2.202 153 F HA -0.016 4.511 4.527 0.000 0.000 0.301 153 F C 2.478 178.171 175.800 -0.178 0.000 1.082 153 F CA 0.714 58.627 58.000 -0.145 0.000 1.313 153 F CB -0.501 38.504 39.000 0.008 0.000 1.024 153 F HN 0.029 nan 8.300 nan 0.000 0.495 154 R N 0.066 120.654 120.500 0.146 0.000 2.075 154 R HA -0.162 4.178 4.340 0.000 0.000 0.230 154 R C 2.148 178.430 176.300 -0.031 0.000 1.140 154 R CA 2.238 58.406 56.100 0.114 0.000 0.928 154 R CB -0.630 29.736 30.300 0.111 0.000 0.834 154 R HN 0.327 nan 8.270 nan 0.000 0.429 155 T N -3.241 111.261 114.554 -0.087 0.000 3.086 155 T HA 0.203 4.553 4.350 0.000 0.000 0.250 155 T C 1.142 175.710 174.700 -0.220 0.000 1.074 155 T CA 0.434 62.464 62.100 -0.117 0.000 0.988 155 T CB 0.570 69.403 68.868 -0.059 0.000 0.988 155 T HN 0.518 nan 8.240 nan 0.000 0.530 156 G N 1.620 110.213 108.800 -0.346 0.000 2.212 156 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 156 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 156 G C 0.238 174.943 174.900 -0.326 0.000 1.002 156 G CA 0.908 45.770 45.100 -0.396 0.000 0.729 156 G HN 1.415 nan 8.290 nan 0.000 0.517 157 T N -4.336 110.066 114.554 -0.254 0.000 2.909 157 T HA 0.478 4.828 4.350 0.000 0.000 0.299 157 T C 0.612 175.262 174.700 -0.085 0.000 1.073 157 T CA -0.425 61.565 62.100 -0.184 0.000 0.999 157 T CB 1.049 69.883 68.868 -0.057 0.000 1.098 157 T HN 0.299 nan 8.240 nan 0.000 0.477 158 W N 1.361 122.664 121.300 0.005 0.000 3.003 158 W HA 0.059 4.719 4.660 0.000 0.000 0.244 158 W C 1.098 177.657 176.519 0.068 0.000 1.304 158 W CA -0.481 56.901 57.345 0.061 0.000 1.420 158 W CB -0.129 29.356 29.460 0.042 0.000 1.127 158 W HN 0.779 nan 8.180 nan 0.000 0.702 159 D N 0.582 121.101 120.400 0.198 0.000 2.172 159 D HA -0.234 4.406 4.640 0.000 0.000 0.196 159 D C 2.158 178.489 176.300 0.052 0.000 0.999 159 D CA 1.780 55.843 54.000 0.106 0.000 0.856 159 D CB -0.562 40.268 40.800 0.050 0.000 0.934 159 D HN 0.265 nan 8.370 nan 0.000 0.453 160 A N -0.314 122.506 122.820 0.001 0.000 2.167 160 A HA -0.101 4.220 4.320 0.000 0.000 0.214 160 A C 1.033 178.440 177.584 -0.295 0.000 1.151 160 A CA 0.454 52.373 52.037 -0.197 0.000 0.735 160 A CB -0.503 18.306 19.000 -0.320 0.000 0.802 160 A HN 0.247 nan 8.150 nan 0.000 0.467 161 Y N -0.252 120.097 120.300 0.082 0.000 2.571 161 Y HA 0.312 4.862 4.550 0.000 0.000 0.275 161 Y C 0.686 176.573 175.900 -0.021 0.000 1.179 161 Y CA -0.117 57.995 58.100 0.019 0.000 1.242 161 Y CB -0.226 38.238 38.460 0.006 0.000 1.126 161 Y HN 0.235 nan 8.280 nan 0.000 0.524 162 K N -0.339 120.106 120.400 0.076 0.000 1.279 162 K HA -0.226 4.094 4.320 0.000 0.000 0.731 162 K C -0.596 176.029 176.600 0.042 0.000 1.968 162 K CA 0.885 57.194 56.287 0.037 0.000 1.135 162 K CB -0.815 31.689 32.500 0.006 0.000 2.074 162 K HN 0.292 nan 8.250 nan 0.000 0.473 163 N N -1.195 117.514 118.700 0.014 0.000 3.664 163 N HA 0.454 5.194 4.740 0.000 0.000 0.334 163 N C -0.645 174.859 175.510 -0.012 0.000 1.536 163 N CA -0.544 52.509 53.050 0.005 0.000 0.649 163 N CB 0.049 38.550 38.487 0.023 0.000 3.017 163 N HN 0.334 nan 8.380 nan 0.000 0.574 164 L N 0.000 121.218 121.223 -0.008 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 164 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502